5-Bromo-1H-indole-3-butanoic acid

C12H12BrNO2CAS 13993-31-2282.14 g/mol

Open in Covalent MOL file
OHONHBr
Aryl halideCarboxylic acid

Properties

Molecular formula
C12H12BrNO2
Molar mass
282.14 g/mol
Exact mass
281.0051 Da
Melting point
143 °C
logP
3.34Crippen estimate
Polar surface area
53.1 Ų
H-bond donors / acceptors
2 / 1
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
13993-31-2
SMILES
O=C(O)CCCc1c[nH]c2ccc(Br)cc12
InChIKey
JXXIGLYAOIPPCH-UHFFFAOYSA-N
InChI
InChI=1S/C12H12BrNO2/c13-9-4-5-11-10(6-9)8(7-14-11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16)

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Names and synonyms

3 names
  • 1H-Indole-3-butanoic acid, 5-bromo-
  • Indole-3-butyric acid, 5-bromo-
  • 5-Bromo-1H-indole-3-butyric acid

Work with 5-Bromo-1H-indole-3-butanoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(5-Bromo-1H-indol-3-yl)acetic acid40432-84-674 % similar 4-(5-Fluoro-1H-indol-3-yl)-butyric acid319-72-269 % similar Indole-3-butyric acid133-32-465 % similar Serotonin adipate16031-83-760 % similar 5-Bromo-1H-indole-3-ethanol32774-29-158 % similar 5-Bromo-1H-indole-3-acetamide196081-79-555 % similar 5-Bromo-DL-tryptophan6548-09-055 % similar 4-(4-Bromophenyl)butanoic acid35656-89-455 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(4-Bromobutyl)-1H-isoindole-1,3(2H)-dione5394-18-3

Elsewhere

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